Package org.openscience.cdk.interfaces
Interface IAdductFormula
- All Superinterfaces:
Cloneable
,ICDKObject
,IMolecularFormulaSet
- All Known Implementing Classes:
AdductFormula
,AdductFormula
,DebugAdductFormula
Class defining an adduct object in a MolecularFormula. It maintains
a list of list IMolecularFormula.
Examples:
[C2H4O2+Na]+
- Author:
- miguelrojasch
- Source code:
- main
- Belongs to CDK module:
- interfaces
- Keywords:
- molecular formula
- Created on:
- 2007-11-20
-
Method Summary
Modifier and TypeMethodDescriptionclone()
Clones this IAdductFormula object and its content.boolean
True, if the AdductFormula contains the given IIsotope object.Returns the partial charge of this Adduct.int
Checks a set of Nodes for the number of different isotopes in the adduct formula.int
getIsotopeCount
(IIsotope isotope) Checks a set of Nodes for the occurrence of the isotope in the adduct formula from a particular isotope.isotopes()
Returns an Iterator for looping over all isotopes in this adduct formula.void
Sets the partial charge of this adduct formula.Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject
getBuilder
Methods inherited from interface org.openscience.cdk.interfaces.IMolecularFormulaSet
add, addMolecularFormula, contains, getMolecularFormula, molecularFormulas, removeAllMolecularFormulas, removeMolecularFormula, removeMolecularFormula, size
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Method Details
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getIsotopeCount
Checks a set of Nodes for the occurrence of the isotope in the adduct formula from a particular isotope. It returns 0 if the does not exist.- Parameters:
isotope
- The IIsotope to look for- Returns:
- The occurrence of this isotope in this adduct
- See Also:
-
getIsotopeCount
int getIsotopeCount()Checks a set of Nodes for the number of different isotopes in the adduct formula.- Returns:
- The the number of different isotopes in this adduct formula
- See Also:
-
isotopes
Returns an Iterator for looping over all isotopes in this adduct formula.- Returns:
- An Iterator with the isotopes in this adduct formula
-
getCharge
Integer getCharge()Returns the partial charge of this Adduct. If the charge has not been set the return value is Double.NaN.- Returns:
- the charge of this Adduct
- See Also:
-
contains
True, if the AdductFormula contains the given IIsotope object.- Parameters:
isotope
- The IIsotope this AdductFormula is searched for- Returns:
- True, if the AdductFormula contains the given isotope object
-
setCharge
Sets the partial charge of this adduct formula.- Parameters:
charge
- The partial charge- See Also:
-
clone
Clones this IAdductFormula object and its content.- Specified by:
clone
in interfaceIMolecularFormulaSet
- Returns:
- The cloned object
- Throws:
CloneNotSupportedException
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